doramapimod   Click here for help

GtoPdb Ligand ID: 5668

Synonyms: BIRB 796BS | BIRB-796 | BIRB796
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Doramapimod is an allosteric p38 MAP kinase inhibitor [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 80.13
Molecular weight 527.29
XLogP 5.11
No. Lipinski's rules broken 1
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Canonical SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
Isomeric SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8325 doramapimod
Synonyms Click here for help
BIRB 796BS | BIRB-796 | BIRB796
Database Links Click here for help
CAS Registry No. 285983-48-4
ChEMBL Ligand CHEMBL103667
GtoPdb PubChem SID 178102296
PubChem CID 156422
RCSB PDB Ligand B96
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BIRB 796 (links to external site)
Cat. No. 5989